2003/10/03 by K. Manninen, Kirsi Manninen, Jaakko Akola +2 · 15 citations
Chemistry · Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Algorithm #Chemistry #Cluster (spacecraft) #Combinatorics #Computer science #Connection (principal bundle) #Crystallography #Geometry #High-pressure geophysics and materials #Materials science #Mathematics #Monte Carlo method #Physics #Stacking #Statistical physics #Statistics #physics.atm-clus
paper · pdf · doi:10.1103/physrevb.68.235412
published in Physical review. B, Condensed matter 68(23) (American Physical Society) · 9 pages, 7 figures
arxiv created 2003/10/03 · openalex publication_date 2003/12/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The lowest-energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with a Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100, and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure fcc clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown fcc clusters starting from relatively small cluster sizes. Calculations also show that several other close-packed motifs exist with comparable total energies.